4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid

C16H11NO4 — CID 71375604

IUPAC4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C16H11NO4/c18-13-3-1-2-11-14(13)12(8-17-15(11)19)9-4-6-10(7-5-9)16(20)21/h1-8,18H,(H,17,19)(H,20,21)
InChIKeyDOFPRTORNUDNBD-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.60
Rot. Bonds2

About 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid

4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid (PubChem CID 71375604) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
PubChem CID71375604
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C16H11NO4/c18-13-3-1-2-11-14(13)12(8-17-15(11)19)9-4-6-10(7-5-9)16(20)21/h1-8,18H,(H,17,19)(H,20,21)
InChIKeyDOFPRTORNUDNBD-UHFFFAOYSA-N
XLogP2.60
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
The IUPAC name of 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid (CID 71375604) is 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid is O=C(O)c1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1.
What is the InChIKey of 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
The InChIKey is DOFPRTORNUDNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-13-3-1-2-11-14(13)12(8-17-15(11)19)9-4-6-10(7-5-9)16(20)21/h1-8,18H,(H,17,19)(H,20,21).
What are the key properties of 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid is sourced from PubChem (CID 71375604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).